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Information card for entry 2239268
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| Coordinates | 2239268.cif |
|---|---|
| Structure factors | 2239268.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>m</i>-Xylylenediaminium dinitrate |
|---|---|
| Formula | C8 H14 N4 O6 |
| Calculated formula | C8 H14 N4 O6 |
| SMILES | [NH3+]Cc1cccc(c1)C[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | <i>m</i>-Xylylenediaminium dinitrate |
| Authors of publication | Gatfaoui, Sofian; Dhaouadi, Hassouna; Roisnel, Thierry; Rzaigui, Mohamed; Marouani, Houda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o398 - o399 |
| a | 21.4308 ± 0.0007 Å |
| b | 5.7255 ± 0.0002 Å |
| c | 20.4476 ± 0.0005 Å |
| α | 90° |
| β | 108.502 ± 0.001° |
| γ | 90° |
| Cell volume | 2379.28 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239268.cif 2239268.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239268.cif 2239268.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239268.cif 2239268.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239268.cif 2239268.hkl |
| 108840 | 2014-04-03 | cif/ hkl/ Adding structures of 2239268 via cif-deposit CGI script. |
2239268.cif 2239268.hkl |
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Users of the data should acknowledge the original authors of the
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